amelubant   Click here for help

GtoPdb Ligand ID: 8463

Synonyms: BIIL 284 | BIIL-284
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Amebulant is a leukotriene B4 (BLT1) receptor antagonist prodrug [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 100.87
Molecular weight 538.25
XLogP 8.45
No. Lipinski's rules broken 2
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Canonical SMILES CCOC(=O)NC(=N)c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C
Isomeric SMILES CCOC(=O)NC(=N)c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C
InChI InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)
Classification Click here for help
Compound class Synthetic organic
Is prodrug? Yes
Active form BIIL 260
IUPAC Name Click here for help
ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate
International Nonproprietary Names Click here for help
INN number INN
8101 amelubant
Synonyms Click here for help
BIIL 284 | BIIL-284
Database Links Click here for help
GtoPdb PubChem SID 252166673
PubChem CID 60096302
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UniChem Compound Search for chemical match using the InChIKey SBVYURPQULDJTI-UHFFFAOYSA-N
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